2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile

C14H14ClN3 — CID 104719632

IUPAC2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CC1C
InChIInChI=1S/C14H14ClN3/c1-8-6-12(8)18-11-5-3-4-10(7-16)13(11)17-14(18)9(2)15/h3-5,8-9,12H,6H2,1-2H3
InChIKeyIZKCAJXRLGTUIE-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.79
Rot. Bonds2

About 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile (PubChem CID 104719632) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
PubChem CID104719632
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C1CC1C
InChIInChI=1S/C14H14ClN3/c1-8-6-12(8)18-11-5-3-4-10(7-16)13(11)17-14(18)9(2)15/h3-5,8-9,12H,6H2,1-2H3
InChIKeyIZKCAJXRLGTUIE-UHFFFAOYSA-N
XLogP3.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104718943
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
CID 104719697
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-amino-1-(2-methylcyclopentyl)benzimidazole-4-carbonitrile
CID 104718975
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-(3-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719265
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile (CID 104719632) is 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C1CC1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile?
The InChIKey is IZKCAJXRLGTUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-8-6-12(8)18-11-5-3-4-10(7-16)13(11)17-14(18)9(2)15/h3-5,8-9,12H,6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).